============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 19 1.040 -9.900 1.824 2.110 -99.200 -91.000 TRP6 19 1.020 -11.251 3.098 0.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1uA20 ALA 1 HA -0.02 0.01 0.20 -0.75 4.34 3.78 1n1uA20 ALA 1 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1n1uA20 GLY 2 H -0.02 0.12 0.08 -0.55 8.43 8.06 1n1uA20 GLY 2 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.75 1n1uA20 GLY 2 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 1n1uA20 GLU 3 H -0.03 0.35 -0.13 -0.55 8.60 8.25 1n1uA20 GLU 3 HA -0.03 0.11 0.97 -0.75 4.29 4.59 1n1uA20 GLU 3 HB2 -0.02 0.11 -0.18 -0.04 2.09 1.96 1n1uA20 GLU 3 HB3 -0.02 0.08 0.09 -0.04 1.99 2.10 1n1uA20 GLU 3 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.23 1n1uA20 GLU 3 HG3 -0.02 -0.00 -0.24 -0.04 2.34 2.04 1n1uA20 THR 4 H -0.05 0.20 0.15 -0.55 8.28 8.03 1n1uA20 THR 4 HA -0.11 0.16 1.10 -0.75 4.39 4.78 1n1uA20 THR 4 HB -0.19 0.09 0.18 -0.04 4.32 4.36 1n1uA20 THR 4 HG23 -0.11 0.02 -0.06 -0.04 1.22 1.03 1n1uA20 CYS 5 H -0.19 0.47 -0.59 -0.55 8.50 7.63 1n1uA20 CYS 5 HA -0.03 0.31 0.68 -0.75 4.58 4.80 1n1uA20 CYS 5 HB2 -0.01 0.10 -0.46 -0.04 2.97 2.56 1n1uA20 CYS 5 HB3 -0.00 -0.03 -0.14 -0.04 2.97 2.75 1n1uA20 VAL 6 H -0.18 0.21 -0.29 -0.55 8.24 7.44 1n1uA20 VAL 6 HA -0.57 0.09 0.46 -0.75 4.13 3.35 1n1uA20 VAL 6 HB -0.07 0.00 0.06 -0.04 2.12 2.07 1n1uA20 VAL 6 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 1n1uA20 VAL 6 HG23 -0.32 0.01 0.08 -0.04 0.95 0.69 1n1uA20 GLY 7 H 0.02 0.12 -0.16 -0.55 8.43 7.87 1n1uA20 GLY 7 HA2 0.12 0.17 0.54 -0.51 4.01 4.33 1n1uA20 GLY 7 HA3 0.06 0.04 0.28 -0.51 4.01 3.89 1n1uA20 GLY 8 H 0.17 0.19 -0.91 -0.55 8.43 7.33 1n1uA20 GLY 8 HA2 0.19 0.04 0.23 -0.51 4.01 3.97 1n1uA20 GLY 8 HA3 0.11 0.12 0.47 -0.51 4.01 4.21 1n1uA20 THR 9 H 0.05 0.01 -0.34 -0.55 8.28 7.46 1n1uA20 THR 9 HA 0.03 0.13 0.66 -0.75 4.39 4.46 1n1uA20 THR 9 HB 0.02 0.09 -0.08 -0.04 4.32 4.31 1n1uA20 THR 9 HG23 0.03 0.07 -0.20 -0.04 1.22 1.08 1n1uA20 CYS 10 H 0.01 0.20 0.07 -0.55 8.50 8.23 1n1uA20 CYS 10 HA -0.00 0.23 0.83 -0.75 4.58 4.89 1n1uA20 CYS 10 HB2 0.00 0.16 -0.12 -0.04 2.97 2.98 1n1uA20 CYS 10 HB3 -0.01 -0.10 0.00 -0.04 2.97 2.82 1n1uA20 ASN 11 H -0.01 0.10 0.15 -0.55 8.53 8.23 1n1uA20 ASN 11 HA -0.00 0.16 0.61 -0.75 4.76 4.77 1n1uA20 ASN 11 HB2 -0.01 0.01 0.07 -0.04 2.88 2.92 1n1uA20 ASN 11 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.86 1n1uA20 ASN 11 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 1n1uA20 ASN 11 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 1n1uA20 THR 12 H -0.00 -0.08 0.00 -0.55 8.28 7.65 1n1uA20 THR 12 HA -0.00 0.13 0.41 -0.75 4.39 4.17 1n1uA20 THR 12 HB -0.00 -0.09 -0.02 -0.04 4.32 4.17 1n1uA20 THR 12 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 1n1uA20 PRO 13 HA 0.00 0.02 0.41 -0.51 4.44 4.36 1n1uA20 PRO 13 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1n1uA20 PRO 13 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1n1uA20 PRO 13 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1n1uA20 PRO 13 HG3 0.00 0.04 0.09 -0.04 2.03 2.11 1n1uA20 PRO 13 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 1n1uA20 PRO 13 HD3 -0.00 0.25 0.25 -0.04 3.65 4.10 1n1uA20 GLY 14 H 0.00 0.14 0.17 -0.55 8.43 8.20 1n1uA20 GLY 14 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1n1uA20 GLY 14 HA3 0.00 0.06 0.43 -0.51 4.01 4.00 1n1uA20 ALA 15 H 0.01 0.18 -0.16 -0.55 8.40 7.88 1n1uA20 ALA 15 HA 0.00 0.13 0.73 -0.75 4.34 4.46 1n1uA20 ALA 15 HB3 0.00 0.06 -0.15 -0.04 1.41 1.28 1n1uA20 THR 16 H 0.01 0.68 0.39 -0.55 8.28 8.82 1n1uA20 THR 16 HA 0.02 0.09 0.69 -0.75 4.39 4.44 1n1uA20 THR 16 HB 0.02 -0.03 -0.03 -0.04 4.32 4.23 1n1uA20 THR 16 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1n1uA20 CYS 17 H 0.03 0.14 0.16 -0.55 8.50 8.29 1n1uA20 CYS 17 HA 0.04 0.10 0.65 -0.75 4.58 4.62 1n1uA20 CYS 17 HB2 0.06 0.07 0.01 -0.04 2.97 3.06 1n1uA20 CYS 17 HB3 0.07 0.01 0.11 -0.04 2.97 3.12 1n1uA20 SER 18 H 0.05 0.61 0.17 -0.55 8.46 8.74 1n1uA20 SER 18 HA 0.09 0.14 0.66 -0.75 4.49 4.62 1n1uA20 SER 18 HB2 0.02 -0.04 -0.24 -0.04 3.95 3.64 1n1uA20 SER 18 HB3 0.04 0.02 0.00 -0.04 3.93 3.95 1n1uA20 TRP 19 H 0.25 0.12 -0.06 -0.55 7.97 7.73 1n1uA20 TRP 19 HA 0.00 -0.10 0.33 -0.75 4.62 4.10 1n1uA20 TRP 19 HB2 0.00 0.01 0.11 -0.04 3.23 3.31 1n1uA20 TRP 19 HB3 0.00 0.03 0.03 -0.04 3.23 3.25 1n1uA20 TRP 19 HD1 0.00 0.07 0.10 -0.04 7.22 7.35 1n1uA20 TRP 19 HE1 0.00 0.38 0.21 -0.04 10.20 10.75 1n1uA20 TRP 19 HE3 0.00 0.01 -0.32 -0.04 7.59 7.25 1n1uA20 TRP 19 HZ2 0.00 0.02 0.05 -0.04 7.44 7.47 1n1uA20 TRP 19 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 1n1uA20 TRP 19 HH2 0.00 -0.01 0.01 -0.04 7.19 7.14 1n1uA20 PRO 20 HA -1.36 0.07 0.18 -0.51 4.44 2.82 1n1uA20 PRO 20 HB2 -0.78 -0.05 0.18 -0.04 2.28 1.60 1n1uA20 PRO 20 HB3 -2.15 0.06 0.09 -0.04 2.02 -0.02 1n1uA20 PRO 20 HG2 -0.31 0.02 0.00 -0.04 2.03 1.71 1n1uA20 PRO 20 HG3 -0.40 0.04 0.07 -0.04 2.03 1.70 1n1uA20 PRO 20 HD2 -0.11 0.11 0.19 -0.04 3.68 3.83 1n1uA20 PRO 20 HD3 -0.00 0.13 0.33 -0.04 3.65 4.06 1n1uA20 VAL 21 H -0.10 0.76 -0.08 -0.55 8.24 8.27 1n1uA20 VAL 21 HA -0.13 0.05 1.11 -0.75 4.13 4.40 1n1uA20 VAL 21 HB -0.05 0.07 0.21 -0.04 2.12 2.31 1n1uA20 VAL 21 HG13 -0.10 -0.01 -0.09 -0.04 0.97 0.73 1n1uA20 VAL 21 HG23 -0.03 0.11 -0.06 -0.04 0.95 0.93 1n1uA20 CYS 22 H -0.04 0.59 0.25 -0.55 8.50 8.75 1n1uA20 CYS 22 HA -0.00 0.16 0.96 -0.75 4.58 4.95 1n1uA20 CYS 22 HB2 -0.02 0.02 -0.10 -0.04 2.97 2.83 1n1uA20 CYS 22 HB3 -0.01 0.07 -0.13 -0.04 2.97 2.86 1n1uA20 THR 23 H 0.01 0.76 0.21 -0.55 8.28 8.70 1n1uA20 THR 23 HA -0.00 0.17 0.87 -0.75 4.39 4.68 1n1uA20 THR 23 HB 0.01 -0.08 -0.32 -0.04 4.32 3.89 1n1uA20 THR 23 HG23 0.00 0.00 -0.42 -0.04 1.22 0.77 1n1uA20 ARG 24 H 0.00 0.96 0.20 -0.55 8.46 9.07 1n1uA20 ARG 24 HA 0.00 0.03 0.80 -0.75 4.34 4.42 1n1uA20 ARG 24 HB2 0.00 -0.02 -0.20 -0.04 1.90 1.64 1n1uA20 ARG 24 HB3 0.00 0.06 0.01 -0.04 1.80 1.82 1n1uA20 ARG 24 HG2 0.00 -0.05 -0.10 -0.04 1.67 1.48 1n1uA20 ARG 24 HG3 0.00 0.12 0.19 -0.04 1.67 1.93 1n1uA20 ARG 24 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1n1uA20 ARG 24 HD3 0.00 -0.01 -0.31 -0.04 3.22 2.87 1n1uA20 ASN 25 H 0.00 0.20 0.15 -0.55 8.53 8.33 1n1uA20 ASN 25 HA 0.00 0.04 0.33 -0.75 4.76 4.38 1n1uA20 ASN 25 HB2 0.00 0.22 -0.08 -0.04 2.88 2.98 1n1uA20 ASN 25 HB3 0.00 0.01 0.22 -0.04 2.79 2.98 1n1uA20 ASN 25 HD21 0.00 0.00 0.04 -0.04 7.03 7.03 1n1uA20 ASN 25 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1n1uA20 GLY 26 H 0.01 -0.00 -0.35 -0.55 8.43 7.54 1n1uA20 GLY 26 HA2 0.01 -0.02 0.17 -0.51 4.01 3.66 1n1uA20 GLY 26 HA3 0.00 0.11 0.44 -0.51 4.01 4.06 1n1uA20 LEU 27 H 0.00 0.23 -0.50 -0.55 8.37 7.55 1n1uA20 LEU 27 HA 0.00 0.20 0.90 -0.75 4.35 4.69 1n1uA20 LEU 27 HB2 0.00 0.01 -0.14 -0.04 1.64 1.46 1n1uA20 LEU 27 HB3 -0.00 0.09 0.07 -0.04 1.64 1.76 1n1uA20 LEU 27 HG -0.00 0.20 -0.10 -0.04 1.64 1.70 1n1uA20 LEU 27 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 1n1uA20 LEU 27 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 1n1uA20 PRO 28 HA -0.01 0.06 0.56 -0.51 4.44 4.55 1n1uA20 PRO 28 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1n1uA20 PRO 28 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1n1uA20 PRO 28 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1n1uA20 PRO 28 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 1n1uA20 PRO 28 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1n1uA20 PRO 28 HD3 -0.00 0.19 0.17 -0.04 3.65 3.96 1n1uA20 VAL 29 H -0.01 0.71 0.32 -0.55 8.24 8.70 1n1uA20 VAL 29 HA -0.01 0.16 0.51 -0.75 4.13 4.03 1n1uA20 VAL 29 HB -0.01 -0.10 -0.01 -0.04 2.12 1.95 1n1uA20 VAL 29 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.90 1n1uA20 VAL 29 HG23 -0.00 -0.02 -0.27 -0.04 0.95 0.61